Theoretical and Computational Chemistry

As an academic group in theoretical and computational chemistry, our main research interests focus on the excited-state dynamics in various chemical systems. Excited-state dynamics is essential in photochemistry, energy chemistry, and optoelectronic materials, which also presents a significant challenge for theoretical and computational chemistry. 

We are working on the challenging and valuable topics in the frontier of excited-state dynamics, including:

(1) the dynamics at the interface between the semiconductor nanocrystals and organic molecules;

(2) the chirality-induced spin dynamics;

(3) the quantum dynamics of the molecule-based qubits. 

​Institute of Chemistry, Chinese Academy of Sciences                 Beijing, China

Ph.D., Physical Chemistry-Theoretical Chemistry                             June 2015

Advisor: Prof. Qiang Shi

Massachusetts Institute of Technology                                         Cambridge, USA

Visiting Graduate Student, Physical Chemistry                               Sep. 2014 - March 2015

Advisor: Prof. Jianshu Cao

Nanjing University                                                                          Nanjing, China

B.S., Outstanding Graduate, Chemistry                                            June 2010

   Institute of Chemistry, CAS                                      Beijing, China 

Professor / Ph.D. advisor / Group leader                    Aug. 2021 – Present

Duke University                                                           Durham, USA 

Post-Doctoral Researcher                                           Oct. 2018 – July 2021

Group leader： Prof. David Beratan

Aix-Marseille University                                             Marseille, France 

A*Midex Post-Doctoral Researcher                           Nov. 2015 – Sep. 2018

Group leader： Prof. Mario Barbatti

1. Wang, L.; Bai, S.*; Wu, Y.*; Liu, Y.; Yao, J.; Fu, H.* Revealing the Nature of Singlet Fission under the Veil of Internal Conversion. Angew. Chem. Int. Ed. 2020, 59, 2003.

2. Bai, S.; Zhang P.; Beratan D.* Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps. J. Phys. Chem. C 2020, 124, 18956.

3. Bai, S.*; Mansour, R.; Stojanović, L.; Toldo, J. M.*; Barbatti, M*. On the Origin of the Shift Between Vertical Excitation and Band Maximum in Molecular Photoabsorption, J. Mol. Model. 2020, 26, 107. 

4. Bai, S.; Zhang P.; Antoniou P.; Skourtis S.; Beratan D.* Quantum Interferences Among Dexter Energy Transfer Pathways. Faraday Discussion. 2019, 216, 301.

5. Bai, S.*; Barbatti, M.* Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. J. Chem. Theory Comput. 2019, 15, 1503.   

6. Bai, S.*; Barbatti, M.* Mechanism of Enhanced Triplet Decay of Thionucleobase by Glycosylation and Rate-Modulating Strategies. Phys. Chem. Chem. Phys. 2018, 20, 16428.      (Selected in “2018 PCCP HOT Articles ”)

7. Bai, S.*; Barbatti, M.* Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. J. Phys. Chem. Lett. 2017, 8, 5456. 

8. Bai, S.*; Barbatti, M.* Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. J. Chem. Theory Comput. 2017, 13, 5528.   

9. Bai, S.*; Barbatti, M.* On the Decay of the Triplet State of Thionucleobases. Phys. Chem. Chem. Phys. 2017, 19, 12674.    (Selected in “2017 PCCP HOT Articles ”)  

10. Bai, S.*; Barbatti, M.* Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing. J. Phys. Chem. A 2016, 120, 6342.   

11. Bai, S.; Song, K.; Shi, Q.* Effects of Different Quantum Coherence on the Pump-probe Polarization Anisotropy of Photosynthetic Light Harvesting Complexes: A Computational Study. J. Phys. Chem. Lett. 2015, 6, 1954.   

12. Bai, S.; Xie, W.; Zhu, L.; Shi, Q.* Calculation of Absorption Spectra Involving Multiple Excited States: Approximate Methods Based on the Mixed Quantum Classical Liouville Equation. J. Chem. Phys. 2014, 140, 84105.    

13. Bai, S.; Xie, W.; Shi, Q.* A New Trajectory Branching Approximation to Propagate the Mixed Quantum-Classical Liouville Equation. J. Phys. Chem. A 2014, 118, 9262.  

14. Mohamadzade A.; Bai, S.; Barbatti, M.; Ullrich, S.* Intersystem Crossing Dynamics in Singly Substituted Thiouracil Studied by Time-Resolved Photoelectron Spectroscopy: Micro-Environmental Effects due to Sulfur Position. Chem. Phys. 2018, 515, 572.  

15. Gao X.; Bai S.; Fazzi D.; Niehaus T.; Barbatti M.*; Thiel W.* Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. J. Chem. Theory Comput. 2017, 13, 515.

16. Song, K.; Bai, S.; Shi, Q.* Effect of Pulse Shaping on Observing Coherent Energy Transfer in Single Light-Harvesting Complexes. J. Phys. Chem. B 2016, 120, 11637.

17. Stojanović L.; Bai S.; Nagesh J.; Izmaylov A.; Crespo-Otero R.; Lischka H.; Barbatti M.* New Insights into the State Trapping of UV-Excited Thymine. Molecules 2016, 21, 1603.

18. Song, K.; Bai, S.; Shi, Q.* A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular. J. Chem. Phys. 2015, 143, 064109.

19. Xie, W.; Bai, S.; Zhu, L.; Shi, Q*. Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond. J. Phys. Chem. A 2013, 117, 6196.

20. Cao, X.; Bai, S.; Wu, Y.; Liao, Q.; Shi, Q.; Fu, H.*; Yao, J.* Self-assembly of twisted tetrachloroperylenediimide chromophores into two dimensional brick-stone aggregates: exciton dynamics and photoconductivity. Chem. Comm. 2012, 48, 6402.

21. Zhu, W.*; Zhang, D.; Bai, S.; Shi, Q.; Hu, W.; Fu H.* Template-Assisted Electrochemical Deposition for Organic and Hybrid Nanowire Electronics. Adv. Optical Mater. 2020, 8, 2000866

22. Ren, J.; Liao, Q.; Huang, H.; Li, Y.; Gao, T.; Ma, X.; Schumacher, S.; Yao, J.; Bai, S.; Fu, H.* Efficient bosonic condensation of exciton polaritons in an H-aggregate organic single-crystal microcavity. Nano Lett. 2020, Accepted. 

23. Man, Z.; Lv, Z.; Xu, Z.*; Liao, Q.; Liu, J.; Liu, Y.; Fu, L.; Liu, M.; Bai, S.; Fu H.* Highly Sensitive and Easily Recoverable Excitonic Piezochromic Fluorescent Materials for Haptic Sensors and Anti-Counterfeiting Applications. Adv. Funct. Mater. 2020, 30, 2000105.

24. Xie, W.; Xu, M.; Bai, S.; Shi, Q.* Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phases. J. Phys. Chem. A 2016, 120, 3225.

Weigang Zhu,* Dezhong Zhang, Shuming Bai, Qiang Shi, Wenping Hu,  

and Hongbing Fu*

25. Wang, X.; Liao, Q.; Li H.; Bai, S.; Wu, Y.; Lu, X.; Hu H; Shi, Q.; Fu, H.* Near-infrared lasing from small-molecule organic hemi-spheres. J. Am. Chem. Soc. 2015, 137, 9289.

26. Yu, Z.; Wu, Y.; Liao, Q.; Zhang, H.; Bai, S.; Li, H.; Xu, Z.; Sun, C.; Wang, X. D.; Yao, J.*; Fu, H.* Self-Assembled Microdisk Lasers of Perylenediimides. J. Am. Chem. Soc. 2015, 137, 15105.

27. Jing, Y.; Song, K.; Bai, S.; Shi, Q.* Linear and Nonlinear Spectra in Photosynthetic Light Harvesting Complexes: Benchmark Tests of Modified Redfield Method. Chin. J. Chem. Phys. 2015, 28, 431.

28. Liu, H.; Zhu, L.; Bai, S.; Shi, Q.* Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes J. Chem. Phys. 2014, 140, 134106.

29. Tang, A.; Lu, Z.; Bai, S.; Huang, J.; Chen, Y.; Shi, Q.; Zhan, C.*; Yao, J.* Photocurrent Enhancement in Diketopyrrolopyrrole Solar Cells by Manipulating Dipolar Anchoring Terminals on Alkyl-Chain Spacers. Chem.-an Asian Journal 2014, 9, 883. 

30. Jing, Y.; Chen, L.; Bai, S.; Shi, Q.* Equilibrium excited state and emission spectra of molecular aggregates from the hierarchical equations of motion approach. J. Chem. Phys. 2013, 138, 045101.

31. Wu, X.; Ding, X.; Bai, S.; Xu, B.; He, S.*; Shi, Q.* Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21). J. Phys. Chem. C 2011, 115, 13329.

现指导学生

李宇玄  硕士研究生  070304-物理化学  

丁裕隆  硕士研究生  070304-物理化学  

梁家艺  博士研究生  070304-物理化学